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NCID-ZINC01587602

 MMsINC code: MMs02243364
Type: Ionized
Formula: C7H2O7-2
SMILES:   O1C(C(=O)[O-])=C(O)C(=O)C=C1C(=O)[O-]
InChI:   InChI=1/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)/p-2

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Potential Energy
Epot(MMFF94)=46.5255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.086 g/mol  logS: -1.7412  SlogP: -3.261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037438  Sterimol/B1: 2.95416  Sterimol/B2: 2.95474  Sterimol/B3: 3.48403
  Sterimol/B4: 4.98839  Sterimol/L: 9.90114 
 
 Surface and Volume Properties
  Accessible surface: 331.321  Positive charged surface: 99.405  Negative charged surface: 231.916  Volume: 140.5
  Hydrophobic surface: 59.4768  Hydrophilic surface: 271.8442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02243363
NCID-ZINC01587602